Synthesis, computational and spectroscopic analysis on (E)-(4-(2-(benzo[d]thiazol-2-yl)hydrazono)-3-methyl-2,6-diphenylpiperidine-1-yl)(phenyl)methanone using DFT approach.

(E)-(4-(2-(benzo[d]thiazol-2-yl)hydrazono)-3-methyl-2,6-diphenylpiperidin-1-yl)(phenyl)methanone [EPHDPM] and its derivatives were synthesized and characterized by FT-IR, (1)H NMR, (13)C NMR and elemental analysis. The target compound [EPHDPM] was computed using density functional theory (DFT) method. The ground-state molecular geometry and vibrational frequencies were calculated by using B3LYP/6-31G (d,p) level of theory. The experimentally observed FT-IR and FT-Raman bands were assigned to different normal modes of the molecule. The stability and charge delocalization of the molecule were also studied by natural bond orbital (NBO) analysis. The HOMO-LUMO energies describe the charge transfer takes place within the molecule. Molecular electrostatic potential has been analyzed. The reported EPHDPM molecule used as a potential NLO material since it has high µß0 value. Thermodynamic parameter like entropy and enthalpy are calculated and these values are increased with increasing the temperature due to the enhancement of vibrational intensities.

Crystal structure of methyl 2-[2,4-bis-(4-fluoro-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-yl-idene]hydrazine-carboxyl-ate.

In the title compound, C22H23F2N3O2, the bicyclic ring system exists in a twin-chair conformation with an equatorial disposition of the 4-fluoro-phenyl groups on the heterocycle. These aromatic rings are inclined to one another by 19.4 (1)°. In the crystal, mol-ecules are linked by pairs of N-H⋯O and C-H⋯O hydrogen bonds into inversion dimers, incorporating R 1 (2)(7) and R 2 (2)(8) ring motifs; the same O atom accepts both hydrogen bonds. These dimers are further linked by a pair of C-H⋯F hydrogen bonds, enclosing R 2 (2)(28) ring motifs, forming supra-molecular chains along [010]. The NH group of the pyridine ring is not involved in hydrogen bonding, probably due to the steric hindrance of the fluoro-phenyl groups.

Crystal structure of 1-cyclo-propane-carbon-yl-3-methyl-2,6-di-p-tolyl-piperidin-4-one.

The title compound, C24H27NO2, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. The two mol-ecules have very similar conformations and each exhibits an intra-molecular C-H⋯π inter-action. The central piperidine rings adopt boat conformations and the p-tolyl rings are inclined to the mean plane of the piperidine ring by 71.21 (11) and 89.86 (12)° in mol-ecule A and by 68.01 (12) and 89.33 (12)° in mol-ecule B. The cyclopropanecarbonyl group is oriented at an angle of 68.5 (2)° with respect to the mean plane of the piperidine ring in mol-ecule A and 66.2 (2)° in mol-ecule B. In the crystal, the A and B mol-ecules are linked by C-H⋯O hydrogen bonds, enclosing R 2 (1)(6) ring motifs, forming ribbons running along the a-axis direction.